1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione

C14H24N6O3 — CID 135490196

IUPAC1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2C(N/C(=N\CCN3CCOCC3)N2C)N(C)C1=O
InChIInChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyJQHQRRPEANZWAX-UHFFFAOYSA-N
MW324.39 g/mol
LogP-1.57
Rot. Bonds3

About 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione

1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione (PubChem CID 135490196) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
PubChem CID135490196
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Name1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2C(N/C(=N\CCN3CCOCC3)N2C)N(C)C1=O
InChIInChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyJQHQRRPEANZWAX-UHFFFAOYSA-N
XLogP-1.57
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione (CID 135490196) is 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione is CN1C(=O)C2C(N/C(=N\CCN3CCOCC3)N2C)N(C)C1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
The InChIKey is JQHQRRPEANZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c1-17-10-11(18(2)14(22)19(3)12(10)21)16-13(17)15-4-5-20-6-8-23-9-7-20/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione?
1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione has a molecular weight of 324.39 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(2-morpholin-4-ylethylimino)-5,9-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 135490196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).